2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

C25H20F3IO3S — CID 68577660

About 2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68577660) has the molecular formula C25H20F3IO3S and a molecular weight of 584.40 g/mol. Its IUPAC name is 2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
• PubChem CID: 68577660
• Molecular Formula: C25H20F3IO3S
• Molecular Weight: 584.40 g/mol
• Exact Mass: 584.01
• IUPAC Name: 2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(SCC=C(c2ccccc2)c2ccccc2CC(F)(F)F)cc1I
• InChI: InChI=1S/C25H20F3IO3S/c26-25(27,28)15-18-8-4-5-9-20(18)21(17-6-2-1-3-7-17)12-13-33-19-10-11-23(22(29)14-19)32-16-24(30)31/h1-12,14H,13,15-16H2,(H,30,31)
• InChIKey: BJRKVNQKGRNEAF-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.40
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?

The IUPAC name of 2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 68577660) is 2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

What is the SMILES notation for 2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?

The canonical SMILES for 2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(SCC=C(c2ccccc2)c2ccccc2CC(F)(F)F)cc1I.

What is the InChIKey of 2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?

The InChIKey is BJRKVNQKGRNEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3IO3S/c26-25(27,28)15-18-8-4-5-9-20(18)21(17-6-2-1-3-7-17)12-13-33-19-10-11-23(22(29)14-19)32-16-24(30)31/h1-12,14H,13,15-16H2,(H,30,31).

What are the key properties of 2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?

2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 584.40 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68577660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).